BaNbO3
Alexandria ALEXAlex-ID: agm003128751 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_1474_spg12
BaNbO3
2015-10-08 02:57:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003128751).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003128751
data_agm003128751
_cell_length_a 17.87432
_cell_length_b 7.33213
_cell_length_c 7.33213
_cell_angle_alpha 150.07085
_cell_angle_beta 153.44694
_cell_angle_gamma 26.55306
_cell_volume 181.08829
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb1 Nb 0.86752 0.96451 0.03549 1.00000
Nb2 Nb 0.13248 0.03549 0.96451 1.00000
Ba1 Ba 0.66849 0.93680 0.06320 1.00000
Ba2 Ba 0.33151 0.06320 0.93680 1.00000
O1 O 0.75698 0.22054 0.77946 1.00000
O2 O 0.24302 0.77946 0.22054 1.00000
O3 O 0.97842 0.36311 0.63689 1.00000
O4 O 0.02158 0.63689 0.36311 1.00000
O5 O 0.37455 0.81796 0.18204 1.00000
O6 O 0.62545 0.18204 0.81796 1.00000
